GENERAL INFO

Title: 000136184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 Cl 1 F 3 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1048.82970204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4796 -2.2111 -0.0352 4.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9674 -68.4743 -76.6803 -2.6913 -1.3092 -3.2844

JOB |

Energies

Energy Value Units
SCF Done: -1048.82969705 Eh
Zero-point correction 0.168580 Eh
Thermal correction to Energy 0.181730 Eh
Thermal correction to Enthalpy 0.182674 Eh
Thermal correction to Gibbs Free Energy 0.128253 Eh
Sum of electronic and zero-point Energies -1048.661117 Eh
Sum of electronic and thermal Energies -1048.647967 Eh
Sum of electronic and thermal Enthalpies -1048.647023 Eh
Sum of electronic and thermal Free Energies -1048.701444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8565 2.7125 -1.6484 4.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1920 -75.3643 -71.9531 3.4373 -1.2094 -4.3258

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